dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C50H49N3O13 — CID 6731173

IUPACdimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
InChIInChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-16-10-7-11-17-33)40(32-14-8-6-9-15-32)53(41)43(34-20-22-35(23-21-34)64-27-26-54)50(39)37-30-31(13-12-18-36(45(56)62-3)46(57)63-4)19-24-38(37)52(48(50)59)49(60)65-29-28-61-2/h5-11,14-17,19-24,30,36,39-43,54H,1,18,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m0/s1
InChIKeyRGVMPEAPGDOWBX-IGEPHXAOSA-N
MW899.95 g/mol
LogP4.51
Rot. Bonds15

About dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6731173) has the molecular formula C50H49N3O13 and a molecular weight of 899.95 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
PubChem CID6731173
Molecular FormulaC50H49N3O13
Molecular Weight899.95 g/mol
Exact Mass899.33
IUPAC Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
InChIInChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-16-10-7-11-17-33)40(32-14-8-6-9-15-32)53(41)43(34-20-22-35(23-21-34)64-27-26-54)50(39)37-30-31(13-12-18-36(45(56)62-3)46(57)63-4)19-24-38(37)52(48(50)59)49(60)65-29-28-61-2/h5-11,14-17,19-24,30,36,39-43,54H,1,18,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m0/s1
InChIKeyRGVMPEAPGDOWBX-IGEPHXAOSA-N
XLogP4.51
TPSA196.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.95
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6731173) is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12.
What is the InChIKey of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The InChIKey is RGVMPEAPGDOWBX-IGEPHXAOSA-N. The full InChI is InChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-16-10-7-11-17-33)40(32-14-8-6-9-15-32)53(41)43(34-20-22-35(23-21-34)64-27-26-54)50(39)37-30-31(13-12-18-36(45(56)62-3)46(57)63-4)19-24-38(37)52(48(50)59)49(60)65-29-28-61-2/h5-11,14-17,19-24,30,36,39-43,54H,1,18,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m0/s1.
What are the key properties of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 899.95 g/mol, XLogP of 4.51, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6731173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).